Mrv1572003271614572D          

 46 49  0  0  0  0            999 V2000
   -3.4470    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -0.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -2.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.4483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    1.6367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9106    1.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    2.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 24 36  1  0  0  0  0
 45 38  2  0  0  0  0
 38 39  1  0  0  0  0
 44 40  2  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 41 46  1  1  0  0  0
 42 40  1  0  0  0  0
 43 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001762

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CC(O)=O)C(O)=O.COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1

> <INCHI_KEY>
HFCFMRYTXDINDK-WNQIDUERSA-N

> <FORMULA>
C32H30FN3O10

> <MOLECULAR_WEIGHT>
635.601

> <EXACT_MASS>
635.191522341

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49370830255501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxybutanedioic acid; N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.658062448

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.47114923183193

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.46188656926935

> <JCHEM_PKA_STRONGEST_BASIC>
5.895706033147246

> <JCHEM_POLAR_SURFACE_AREA>
98.78

> <JCHEM_REFRACTIVITY>
136.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-malic acid; cabozantinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001762

> <NAME>
Cabozantinib malate

> <DRUG_DRUGBANK_ID>
DB08875

> <DRUG_NAME>
Cabozantinib

> <CAS_NUMBER>
1140909-48-3

> <UNII>
DR7ST46X58

$$$$